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<hr><h1>lgbuild.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// lgbuild.h --- definition of the local G matrix builder</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</font>
00005 <font class="comment">//</font>
00006 <font class="comment">// Author: Edward Seidl <seidl@janed.com></font>
00007 <font class="comment">// Maintainer: LPS</font>
00008 <font class="comment">//</font>
00009 <font class="comment">// This file is part of the SC Toolkit.</font>
00010 <font class="comment">//</font>
00011 <font class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</font>
00012 <font class="comment">// it under the terms of the GNU Library General Public License as published by</font>
00013 <font class="comment">// the Free Software Foundation; either version 2, or (at your option)</font>
00014 <font class="comment">// any later version.</font>
00015 <font class="comment">//</font>
00016 <font class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</font>
00017 <font class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</font>
00018 <font class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</font>
00019 <font class="comment">// GNU Library General Public License for more details.</font>
00020 <font class="comment">//</font>
00021 <font class="comment">// You should have received a copy of the GNU Library General Public License</font>
00022 <font class="comment">// along with the SC Toolkit; see the file COPYING.LIB. If not, write to</font>
00023 <font class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</font>
00024 <font class="comment">//</font>
00025 <font class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</font>
00026 <font class="comment">//</font>
00027
00028 <font class="preprocessor">#ifndef _chemistry_qc_scf_lgbuild_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_scf_lgbuild_h</font>
00030 <font class="preprocessor"></font>
00031 <font class="preprocessor">#ifdef __GNUC__</font>
00032 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00033 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00034 <font class="preprocessor"></font>
00035 <font class="preprocessor">#undef SCF_CHECK_INTS</font>
00036 <font class="preprocessor"></font><font class="preprocessor">#undef SCF_CHECK_BOUNDS</font>
00037 <font class="preprocessor"></font><font class="preprocessor">#undef SCF_DONT_USE_BOUNDS</font>
00038 <font class="preprocessor"></font>
00039 <font class="preprocessor">#include <chemistry/qc/scf/gbuild.h></font>
00040
00041 <font class="keyword">namespace </font>sc {
00042
00043 template<class T>
00044 <font class="keyword">class </font>LocalGBuild : <font class="keyword">public</font> GBuild<T> {
00045 <font class="keyword">public</font>:
00046 <font class="keywordtype">double</font> tnint;
00047
00048 <font class="keyword">protected</font>:
00049 MessageGrp *grp_;
00050 TwoBodyInt *tbi_;
00051 GaussianBasisSet *gbs_;
00052 PetiteList *rpl_;
00053
00054 <font class="keywordtype">signed</font> <font class="keywordtype">char</font> *pmax;
00055 <font class="keywordtype">int</font> threadno_;
00056 <font class="keywordtype">int</font> nthread_;
00057 <font class="keywordtype">double</font> accuracy_;
00058
00059 <font class="keyword">public</font>:
00060 LocalGBuild(T& t, <font class="keyword">const</font> Ref<TwoBodyInt>& tbi, <font class="keyword">const</font> Ref<PetiteList>& rpl,
00061 <font class="keyword">const</font> Ref<GaussianBasisSet>& bs, <font class="keyword">const</font> Ref<MessageGrp>& g,
00062 <font class="keywordtype">signed</font> <font class="keywordtype">char</font> *pm, <font class="keywordtype">double</font> acc, <font class="keywordtype">int</font> nt=1, <font class="keywordtype">int</font> tn=0) :
00063 GBuild<T>(t),
00064 pmax(pm), nthread_(nt), threadno_(tn), accuracy_(acc)
00065 {
00066 grp_ = g.pointer();
00067 tbi_ = tbi.pointer();
00068 rpl_ = rpl.pointer();
00069 gbs_ = bs.pointer();
00070 }
00071 ~LocalGBuild()<font class="keyword"> </font>{}
00072
00073 <font class="keywordtype">void</font> run()<font class="keyword"> </font>{
00074 <font class="keywordtype">int</font> tol = (<font class="keywordtype">int</font>) (log(accuracy_)/log(2.0));
00075 <font class="keywordtype">int</font> me=grp_->me();
00076 <font class="keywordtype">int</font> nproc = grp_->n();
00077
00078 <font class="comment">// grab references for speed</font>
00079 GaussianBasisSet& gbs = *gbs_;
00080 PetiteList& pl = *rpl_;
00081 TwoBodyInt& tbi = *tbi_;
00082
00083 tbi.set_redundant(0);
00084 <font class="keyword">const</font> <font class="keywordtype">double</font> *intbuf = tbi.buffer();
00085
00086 tnint=0;
00087 sc_int_least64_t threadind=0;
00088 sc_int_least64_t ijklind=0;
00089
00090 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> i=0; i < gbs.nshell(); i++) {
00091 <font class="keywordflow">if</font> (!pl.in_p1(i))
00092 <font class="keywordflow">continue</font>;
00093
00094 <font class="keywordtype">int</font> fi=gbs.shell_to_function(i);
00095 <font class="keywordtype">int</font> ni=gbs(i).nfunction();
00096
00097 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> j=0; j <= i; j++) {
00098 <font class="keywordtype">int</font> oij = i_offset(i)+j;
00099
00100 <font class="keywordflow">if</font> (!pl.in_p2(oij))
00101 <font class="keywordflow">continue</font>;
00102
00103 <font class="keywordtype">int</font> fj=gbs.shell_to_function(j);
00104 <font class="keywordtype">int</font> nj=gbs(j).nfunction();
00105 <font class="keywordtype">int</font> pmaxij = pmax[oij];
00106
00107 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> k=0; k <= i; k++, ijklind++) {
00108 <font class="keywordflow">if</font> (ijklind%nproc != me)
00109 <font class="keywordflow">continue</font>;
00110
00111 threadind++;
00112 <font class="keywordflow">if</font> (threadind % nthread_ != threadno_)
00113 <font class="keywordflow">continue</font>;
00114
00115 <font class="keywordtype">int</font> fk=gbs.shell_to_function(k);
00116 <font class="keywordtype">int</font> nk=gbs(k).nfunction();
00117
00118 <font class="keywordtype">int</font> pmaxijk=pmaxij, ptmp;
00119 <font class="keywordflow">if</font> ((ptmp=pmax[i_offset(i)+k]-1) > pmaxijk) pmaxijk=ptmp;
00120 <font class="keywordflow">if</font> ((ptmp=pmax[ij_offset(j,k)]-1) > pmaxijk) pmaxijk=ptmp;
00121
00122 <font class="keywordtype">int</font> okl = i_offset(k);
00123 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> l=0; l <= (k==i?j:k); l++,okl++) {
00124 <font class="keywordtype">int</font> pmaxijkl = pmaxijk;
00125 <font class="keywordflow">if</font> ((ptmp=pmax[okl]) > pmaxijkl) pmaxijkl=ptmp;
00126 <font class="keywordflow">if</font> ((ptmp=pmax[i_offset(i)+l]-1) > pmaxijkl) pmaxijkl=ptmp;
00127 <font class="keywordflow">if</font> ((ptmp=pmax[ij_offset(j,l)]-1) > pmaxijkl) pmaxijkl=ptmp;
00128
00129 <font class="keywordtype">int</font> qijkl = pl.in_p4(oij,okl,i,j,k,l);
00130 <font class="keywordflow">if</font> (!qijkl)
00131 <font class="keywordflow">continue</font>;
00132
00133 <font class="preprocessor">#ifdef SCF_CHECK_BOUNDS</font>
00134 <font class="preprocessor"></font> <font class="keywordtype">double</font> intbound = pow(2.0,<font class="keywordtype">double</font>(tbi.log2_shell_bound(i,j,k,l)));
00135 <font class="keywordtype">double</font> pbound = pow(2.0,<font class="keywordtype">double</font>(pmaxijkl));
00136 intbound *= qijkl;
00137 GBuild<T>::contribution.set_bound(intbound, pbound);
00138 <font class="preprocessor">#else</font>
00139 <font class="preprocessor"></font><font class="preprocessor"># ifndef SCF_DONT_USE_BOUNDS</font>
00140 <font class="preprocessor"></font> <font class="keywordflow">if</font> (tbi.log2_shell_bound(i,j,k,l)+pmaxijkl < tol)
00141 <font class="keywordflow">continue</font>;
00142 <font class="preprocessor"># endif</font>
00143 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00144 <font class="preprocessor"></font>
00145 <font class="comment">//tim_enter_default();</font>
00146 tbi.compute_shell(i,j,k,l);
00147 <font class="comment">//tim_exit_default();</font>
00148
00149 <font class="keywordtype">int</font> e12 = (i==j);
00150 <font class="keywordtype">int</font> e34 = (k==l);
00151 <font class="keywordtype">int</font> e13e24 = (i==k) && (j==l);
00152 <font class="keywordtype">int</font> e_any = e12||e34||e13e24;
00153
00154 <font class="keywordtype">int</font> fl=gbs.shell_to_function(l);
00155 <font class="keywordtype">int</font> nl=gbs(l).nfunction();
00156
00157 <font class="keywordtype">int</font> ii,jj,kk,ll;
00158 <font class="keywordtype">int</font> I,J,K,L;
00159 <font class="keywordtype">int</font> index=0;
00160
00161 <font class="keywordflow">for</font> (I=0, ii=fi; I < ni; I++, ii++) {
00162 <font class="keywordflow">for</font> (J=0, jj=fj; J <= (e12 ? I : nj-1); J++, jj++) {
00163 <font class="keywordflow">for</font> (K=0, kk=fk; K <= (e13e24 ? I : nk-1); K++, kk++) {
00164 <font class="keywordtype">int</font> lend = (e34 ? ((e13e24)&&(K==I) ? J : K)
00165 : ((e13e24)&&(K==I)) ? J : nl-1);
00166
00167 <font class="keywordflow">for</font> (L=0, ll=fl; L <= lend; L++, ll++, index++) {
00168
00169 <font class="keywordtype">double</font> pki_int = intbuf[index];
00170
00171 <font class="keywordflow">if</font> ((pki_int>0?pki_int:-pki_int) < 1.0e-15)
00172 <font class="keywordflow">continue</font>;
00173
00174 <font class="preprocessor">#ifdef SCF_CHECK_INTS</font>
00175 <font class="preprocessor"></font> <font class="keywordflow">if</font> (isnan(pki_int))
00176 abort();
00177 <font class="preprocessor">#endif</font>
00178 <font class="preprocessor"></font>
00179 <font class="keywordflow">if</font> (qijkl > 1)
00180 pki_int *= qijkl;
00181
00182 <font class="keywordflow">if</font> (e_any) {
00183 <font class="keywordtype">int</font> ij,kl;
00184 <font class="keywordtype">double</font> val;
00185
00186 <font class="keywordflow">if</font> (jj == kk) {
00187 <font class="comment">/*</font>
00188 <font class="comment"> * if i=j=k or j=k=l, then this integral contributes</font>
00189 <font class="comment"> * to J, K1, and K2 of G(ij), so</font>
00190 <font class="comment"> * pkval = (ijkl) - 0.25 * ((ikjl)-(ilkj))</font>
00191 <font class="comment"> * = 0.5 * (ijkl)</font>
00192 <font class="comment"> */</font>
00193 <font class="keywordflow">if</font> (ii == jj || kk == ll) {
00194 ij = i_offset(ii)+jj;
00195 kl = i_offset(kk)+ll;
00196 val = (ij==kl) ? 0.5*pki_int : pki_int;
00197
00198 GBuild<T>::contribution.cont5(ij,kl,val);
00199
00200 } <font class="keywordflow">else</font> {
00201 <font class="comment">/*</font>
00202 <font class="comment"> * if j=k, then this integral contributes</font>
00203 <font class="comment"> * to J and K1 of G(ij)</font>
00204 <font class="comment"> *</font>
00205 <font class="comment"> * pkval = (ijkl) - 0.25 * (ikjl)</font>
00206 <font class="comment"> * = 0.75 * (ijkl)</font>
00207 <font class="comment"> */</font>
00208 ij = i_offset(ii)+jj;
00209 kl = i_offset(kk)+ll;
00210 val = (ij==kl) ? 0.5*pki_int : pki_int;
00211
00212 GBuild<T>::contribution.cont4(ij,kl,val);
00213
00214 <font class="comment">/*</font>
00215 <font class="comment"> * this integral also contributes to K1 and K2 of</font>
00216 <font class="comment"> * G(il)</font>
00217 <font class="comment"> *</font>
00218 <font class="comment"> * pkval = -0.25 * ((ijkl)+(ikjl))</font>
00219 <font class="comment"> * = -0.5 * (ijkl)</font>
00220 <font class="comment"> */</font>
00221 ij = ij_offset(ii,ll);
00222 kl = ij_offset(kk,jj);
00223 val = (ij==kl) ? 0.5*pki_int : pki_int;
00224
00225 GBuild<T>::contribution.cont3(ij,kl,val);
00226 }
00227 } <font class="keywordflow">else</font> <font class="keywordflow">if</font> (ii == kk || jj == ll) {
00228 <font class="comment">/*</font>
00229 <font class="comment"> * if i=k or j=l, then this integral contributes</font>
00230 <font class="comment"> * to J and K2 of G(ij)</font>
00231 <font class="comment"> *</font>
00232 <font class="comment"> * pkval = (ijkl) - 0.25 * (ilkj)</font>
00233 <font class="comment"> * = 0.75 * (ijkl)</font>
00234 <font class="comment"> */</font>
00235 ij = i_offset(ii)+jj;
00236 kl = i_offset(kk)+ll;
00237 val = (ij==kl) ? 0.5*pki_int : pki_int;
00238
00239 GBuild<T>::contribution.cont4(ij,kl,val);
00240
00241 <font class="comment">/*</font>
00242 <font class="comment"> * this integral also contributes to K1 and K2 of</font>
00243 <font class="comment"> * G(ik)</font>
00244 <font class="comment"> *</font>
00245 <font class="comment"> * pkval = -0.25 * ((ijkl)+(ilkj))</font>
00246 <font class="comment"> * = -0.5 * (ijkl)</font>
00247 <font class="comment"> */</font>
00248 ij = ij_offset(ii,kk);
00249 kl = ij_offset(jj,ll);
00250 val = (ij==kl) ? 0.5*pki_int : pki_int;
00251
00252 GBuild<T>::contribution.cont3(ij,kl,val);
00253
00254 } <font class="keywordflow">else</font> {
00255 <font class="comment">/*</font>
00256 <font class="comment"> * This integral contributes to J of G(ij)</font>
00257 <font class="comment"> *</font>
00258 <font class="comment"> * pkval = (ijkl)</font>
00259 <font class="comment"> */</font>
00260 ij = i_offset(ii)+jj;
00261 kl = i_offset(kk)+ll;
00262 val = (ij==kl) ? 0.5*pki_int : pki_int;
00263
00264 GBuild<T>::contribution.cont1(ij,kl,val);
00265
00266 <font class="comment">/*</font>
00267 <font class="comment"> * and to K1 of G(ik)</font>
00268 <font class="comment"> *</font>
00269 <font class="comment"> * pkval = -0.25 * (ijkl)</font>
00270 <font class="comment"> */</font>
00271 ij = ij_offset(ii,kk);
00272 kl = ij_offset(jj,ll);
00273 val = (ij==kl) ? 0.5*pki_int : pki_int;
00274
00275 GBuild<T>::contribution.cont2(ij,kl,val);
00276
00277 <font class="keywordflow">if</font> ((ii != jj) && (kk != ll)) {
00278 <font class="comment">/*</font>
00279 <font class="comment"> * if i!=j and k!=l, then this integral also</font>
00280 <font class="comment"> * contributes to K2 of G(il)</font>
00281 <font class="comment"> *</font>
00282 <font class="comment"> * pkval = -0.25 * (ijkl)</font>
00283 <font class="comment"> *</font>
00284 <font class="comment"> * note: if we get here, then ik can't equal jl,</font>
00285 <font class="comment"> * so pkval wasn't multiplied by 0.5 above.</font>
00286 <font class="comment"> */</font>
00287 ij = ij_offset(ii,ll);
00288 kl = ij_offset(kk,jj);
00289
00290 GBuild<T>::contribution.cont2(ij,kl,val);
00291 }
00292 }
00293 } <font class="keywordflow">else</font> { <font class="comment">// !e_any</font>
00294 <font class="keywordflow">if</font> (jj == kk) {
00295 <font class="comment">/*</font>
00296 <font class="comment"> * if j=k, then this integral contributes</font>
00297 <font class="comment"> * to J and K1 of G(ij)</font>
00298 <font class="comment"> *</font>
00299 <font class="comment"> * pkval = (ijkl) - 0.25 * (ikjl)</font>
00300 <font class="comment"> * = 0.75 * (ijkl)</font>
00301 <font class="comment"> */</font>
00302 GBuild<T>::contribution.cont4(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);
00303
00304 <font class="comment">/*</font>
00305 <font class="comment"> * this integral also contributes to K1 and K2 of</font>
00306 <font class="comment"> * G(il)</font>
00307 <font class="comment"> *</font>
00308 <font class="comment"> * pkval = -0.25 * ((ijkl)+(ikjl))</font>
00309 <font class="comment"> * = -0.5 * (ijkl)</font>
00310 <font class="comment"> */</font>
00311 GBuild<T>::contribution.cont3(ij_offset(ii,ll),ij_offset(kk,jj),pki_int);
00312
00313 } <font class="keywordflow">else</font> <font class="keywordflow">if</font> (ii == kk || jj == ll) {
00314 <font class="comment">/*</font>
00315 <font class="comment"> * if i=k or j=l, then this integral contributes</font>
00316 <font class="comment"> * to J and K2 of G(ij)</font>
00317 <font class="comment"> *</font>
00318 <font class="comment"> * pkval = (ijkl) - 0.25 * (ilkj)</font>
00319 <font class="comment"> * = 0.75 * (ijkl)</font>
00320 <font class="comment"> */</font>
00321 GBuild<T>::contribution.cont4(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);
00322
00323 <font class="comment">/*</font>
00324 <font class="comment"> * this integral also contributes to K1 and K2 of</font>
00325 <font class="comment"> * G(ik)</font>
00326 <font class="comment"> *</font>
00327 <font class="comment"> * pkval = -0.25 * ((ijkl)+(ilkj))</font>
00328 <font class="comment"> * = -0.5 * (ijkl)</font>
00329 <font class="comment"> */</font>
00330 GBuild<T>::contribution.cont3(ij_offset(ii,kk),ij_offset(jj,ll),pki_int);
00331
00332 } <font class="keywordflow">else</font> {
00333 <font class="comment">/*</font>
00334 <font class="comment"> * This integral contributes to J of G(ij)</font>
00335 <font class="comment"> *</font>
00336 <font class="comment"> * pkval = (ijkl)</font>
00337 <font class="comment"> */</font>
00338 GBuild<T>::contribution.cont1(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);
00339
00340 <font class="comment">/*</font>
00341 <font class="comment"> * and to K1 of G(ik)</font>
00342 <font class="comment"> *</font>
00343 <font class="comment"> * pkval = -0.25 * (ijkl)</font>
00344 <font class="comment"> */</font>
00345 GBuild<T>::contribution.cont2(ij_offset(ii,kk),ij_offset(jj,ll),pki_int);
00346
00347 <font class="comment">/*</font>
00348 <font class="comment"> * and to K2 of G(il)</font>
00349 <font class="comment"> *</font>
00350 <font class="comment"> * pkval = -0.25 * (ijkl)</font>
00351 <font class="comment"> */</font>
00352 GBuild<T>::contribution.cont2(ij_offset(ii,ll),ij_offset(kk,jj),pki_int);
00353 }
00354 }
00355 }
00356 }
00357 }
00358 }
00359
00360 tnint += (<font class="keywordtype">double</font>) ni*nj*nk*nl;
00361 }
00362 }
00363 }
00364 }
00365 }
00366 };
00367
00368 }
00369
00370 <font class="preprocessor">#endif</font>
00371 <font class="preprocessor"></font>
00372 <font class="comment">// Local Variables:</font>
00373 <font class="comment">// mode: c++</font>
00374 <font class="comment">// c-file-style: "ETS"</font>
00375 <font class="comment">// End:</font>
</div></pre><hr>
<address>
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href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a>
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